12-[3-(2-methoxyphenyl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C25H24N4O3 — CID 53183870

IUPAC12-[3-(2-methoxyphenyl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccccc1CCC(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1
InChIInChI=1S/C25H24N4O3/c1-32-22-10-6-5-9-18(22)11-12-24(30)28-14-13-19-21(16-28)26-23-15-20(27-29(23)25(19)31)17-7-3-2-4-8-17/h2-10,15,27H,11-14,16H2,1H3
InChIKeyULAIZOSTMODCOY-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.22
Rot. Bonds5

About 12-[3-(2-methoxyphenyl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

12-[3-(2-methoxyphenyl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53183870) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 12-[3-(2-methoxyphenyl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name12-[3-(2-methoxyphenyl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53183870
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name12-[3-(2-methoxyphenyl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccccc1CCC(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1
InChIInChI=1S/C25H24N4O3/c1-32-22-10-6-5-9-18(22)11-12-24(30)28-14-13-19-21(16-28)26-23-15-20(27-29(23)25(19)31)17-7-3-2-4-8-17/h2-10,15,27H,11-14,16H2,1H3
InChIKeyULAIZOSTMODCOY-UHFFFAOYSA-N
XLogP3.22
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-[3-(2-methoxyphenyl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[3-(2-methoxyphenyl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 12-[3-(2-methoxyphenyl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53183870) is 12-[3-(2-methoxyphenyl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 12-[3-(2-methoxyphenyl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 12-[3-(2-methoxyphenyl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is COc1ccccc1CCC(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1.
What is the InChIKey of 12-[3-(2-methoxyphenyl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is ULAIZOSTMODCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-32-22-10-6-5-9-18(22)11-12-24(30)28-14-13-19-21(16-28)26-23-15-20(27-29(23)25(19)31)17-7-3-2-4-8-17/h2-10,15,27H,11-14,16H2,1H3.
What are the key properties of 12-[3-(2-methoxyphenyl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-[3-(2-methoxyphenyl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 428.49 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(2-methoxyphenyl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53183870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).